1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(2-methylphenoxy)ethan-1-one

• ChemBase编号: 858234
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(=O)COc2c(C)cccc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)COc1ccccc1C
• InChI: InChI=1S/C21H33N3O3/c1-17-6-3-4-7-20(17)27-16-21(26)24-13-18(19(14-24)15-25)12-23-9-5-8-22(2)10-11-23/h3-4,6-7,18-19,25H,5,8-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: MRFWYQZIEMLPQO-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(2-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(2-methylphenoxy)ethanone
• 别名: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(2-methylphenoxy)acetyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.388439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2301054
• LogD (pH = 7.4): -1.6898181
• Log P: 0.40871397
• 摩尔折射率: 108.0489 cm^3
• 极化性: 41.975605 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.47
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6